4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide
C83H54ClF10N19O18S3 — CID 157427512
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1cncc(C(=O)NC2=Nc3cc4c(cc3C2)OC(F)(F)O4)c1.COc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N.O=C(Cc1cccc(Cl)c1)NC1=Nc2cc3c(cc2C1)OC(F)(F)O3.O=C(NC1=Nc2cc3c(cc2C1)OC(F)(F)O3)c1csc(-c2ccco2)n1.O=C(Nc1nc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ns1)c1ccsc1
InChIInChI=1S/C17H11ClF2N2O3.C17H14F2N4O3.C17H9F2N3O4S.C16H8F2N6O4S2.C16H12F2N4O4/c18-11-3-1-2-9(4-11)5-16(23)22-15-7-10-6-13-14(8-12(10)21-15)25-17(19,20)24-13;1-23(2)11-3-10(7-20-8-11)16(24)22-15-5-9-4-13-14(6-12(9)21-15)26-17(18,19)25-13;18-17(19)25-12-4-8-5-14(20-9(8)6-13(12)26-17)22-15(23)10-7-27-16(21-10)11-2-1-3-24-11;17-16(18)27-9-3-7-8(4-10(9)28-16)20-14(19-7)22-13(26)11-21-15(30-24-11)23-12(25)6-1-2-29-5-6;1-24-11-4-7(2-3-8(11)19)14(23)22-15-20-9-5-12-13(6-10(9)21-15)26-16(17,18)25-12/h1-4,6,8H,5,7H2,(H,21,22,23);3-4,6-8H,5H2,1-2H3,(H,21,22,24);1-4,6-7H,5H2,(H,20,22,23);1-5H,(H2,19,20,22,26)(H,21,23,24,25);2-6H,19H2,1H3,(H2,20,21,22,23)
InChIKeyBQDCEPKJZNTHIA-UHFFFAOYSA-N
MW1927.09 g/mol
LogP15.86
Rot. Bonds13
About 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 157427512) has the molecular formula C83H54ClF10N19O18S3 and a molecular weight of 1927.09 g/mol. Its IUPAC name is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide |
|---|---|
| PubChem CID | 157427512 |
| Molecular Formula | C83H54ClF10N19O18S3 |
| Molecular Weight | 1927.09 g/mol |
| Exact Mass | 1925.26 |
| IUPAC Name | 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide |
| SMILES | CN(C)c1cncc(C(=O)NC2=Nc3cc4c(cc3C2)OC(F)(F)O4)c1.COc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N.O=C(Cc1cccc(Cl)c1)NC1=Nc2cc3c(cc2C1)OC(F)(F)O3.O=C(NC1=Nc2cc3c(cc2C1)OC(F)(F)O3)c1csc(-c2ccco2)n1.O=C(Nc1nc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ns1)c1ccsc1 |
| InChI | InChI=1S/C17H11ClF2N2O3.C17H14F2N4O3.C17H9F2N3O4S.C16H8F2N6O4S2.C16H12F2N4O4/c18-11-3-1-2-9(4-11)5-16(23)22-15-7-10-6-13-14(8-12(10)21-15)25-17(19,20)24-13;1-23(2)11-3-10(7-20-8-11)16(24)22-15-5-9-4-13-14(6-12(9)21-15)26-17(18,19)25-13;18-17(19)25-12-4-8-5-14(20-9(8)6-13(12)26-17)22-15(23)10-7-27-16(21-10)11-2-1-3-24-11;17-16(18)27-9-3-7-8(4-10(9)28-16)20-14(19-7)22-13(26)11-21-15(30-24-11)23-12(25)6-1-2-29-5-6;1-24-11-4-7(2-3-8(11)19)14(23)22-15-20-9-5-12-13(6-10(9)21-15)26-16(17,18)25-12/h1-4,6,8H,5,7H2,(H,21,22,23);3-4,6-8H,5H2,1-2H3,(H,21,22,24);1-4,6-7H,5H2,(H,20,22,23);1-5H,(H2,19,20,22,26)(H,21,23,24,25);2-6H,19H2,1H3,(H2,20,21,22,23) |
| InChIKey | BQDCEPKJZNTHIA-UHFFFAOYSA-N |
| XLogP | 15.86 |
| TPSA | 464.53 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1927.09 |
| LogP ≤ 5 | 15.86 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide (CID 157427512) is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide is CN(C)c1cncc(C(=O)NC2=Nc3cc4c(cc3C2)OC(F)(F)O4)c1.COc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N.O=C(Cc1cccc(Cl)c1)NC1=Nc2cc3c(cc2C1)OC(F)(F)O3.O=C(NC1=Nc2cc3c(cc2C1)OC(F)(F)O3)c1csc(-c2ccco2)n1.O=C(Nc1nc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ns1)c1ccsc1.
What is the InChIKey of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is BQDCEPKJZNTHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2O3.C17H14F2N4O3.C17H9F2N3O4S.C16H8F2N6O4S2.C16H12F2N4O4/c18-11-3-1-2-9(4-11)5-16(23)22-15-7-10-6-13-14(8-12(10)21-15)25-17(19,20)24-13;1-23(2)11-3-10(7-20-8-11)16(24)22-15-5-9-4-13-14(6-12(9)21-15)26-17(18,19)25-13;18-17(19)25-12-4-8-5-14(20-9(8)6-13(12)26-17)22-15(23)10-7-27-16(21-10)11-2-1-3-24-11;17-16(18)27-9-3-7-8(4-10(9)28-16)20-14(19-7)22-13(26)11-21-15(30-24-11)23-12(25)6-1-2-29-5-6;1-24-11-4-7(2-3-8(11)19)14(23)22-15-20-9-5-12-13(6-10(9)21-15)26-16(17,18)25-12/h1-4,6,8H,5,7H2,(H,21,22,23);3-4,6-8H,5H2,1-2H3,(H,21,22,24);1-4,6-7H,5H2,(H,20,22,23);1-5H,(H2,19,20,22,26)(H,21,23,24,25);2-6H,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide?
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 1927.09 g/mol, XLogP of 15.86, 13 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide;2-(3-chlorophenyl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)acetamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-(thiophene-3-carbonylamino)-1,2,4-thiadiazole-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-(dimethylamino)pyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157427512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157427512 — identifiers, structure, computed properties (public domain)
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